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CAS Number: 6839-75-4
SMILES : C=C(C)C(CC(=O)(O))CC(=O)(O)
CHEM : 3-(prop-1-en-2-yl)pentanedioic acid
MOL FOR: C8 H12 O4
MOL WT : 172.18
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 324.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.43E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0112 (Modified Grain method)
Subcooled liquid VP: 0.000526 mm Hg (25 deg C, Mod-Grain method)
: 0.0701 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.868e+004
log Kow used: 1.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11972 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.48E-011 atm-m3/mole (1.50E-006 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.022E-009 atm-m3/mole (1.036E-004 Pa-m3/mole)
VP: 8.43E-005 mm Hg (source: MPBPVP)
WS: 1.87E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.06 (KowWin est)
Log Kaw used: -9.218 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.278
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8110
Biowin2 (Non-Linear Model) : 0.8641
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5479 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3705 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6232
Biowin6 (MITI Non-Linear Model): 0.6592
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8691
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0701 Pa (0.000526 mm Hg)
Log Koa (Koawin est ): 10.278
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.28E-005
Octanol/air (Koa) model: 0.00466
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00154
Mackay model : 0.00341
Octanol/air (Koa) model: 0.271
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.2343 E-12 cm3/molecule-sec
Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.243 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.00248 (Junge-Pankow, Mackay avg)
0.271 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 63.95 L/kg (MCI method)
Log Koc: 1.806 (MCI method)
Koc : 5.521 L/kg (Kow method)
Log Koc: 0.742 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5934 days (HL = 0.255 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.299 (BCF = 1.991)
Log BAF Arnot-Gobas method (upper trophic) = 0.299 (BAF = 1.991)
log Kow used: 1.06 (estimated)
Volatilization from Water:
Henry LC: 1.48E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.191E+007 hours (2.163E+006 days)
Half-Life from Model Lake : 5.663E+008 hours (2.36E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.000452 3.75 1000
Water 21.4 208 1000
Soil 78.5 416 1000
Sediment 0.0844 1.87e+003 0
Persistence Time: 447 hr